4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

C24H23ClF2N6O4S — CID 118377996

IUPAC4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=NOc1ccnc(Cl)c1)c1cnc(S(C)(=O)=O)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C24H23ClF2N6O4S/c1-14(32-37-16-6-9-28-20(25)12-16)17-13-29-23(38(2,35)36)30-21(17)15-7-10-33(11-8-15)24(34)31-22-18(26)4-3-5-19(22)27/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,31,34)
InChIKeyHQRDCSCZHHTPQY-UHFFFAOYSA-N
MW565.00 g/mol
LogP4.42
Rot. Bonds6

About 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide

4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (PubChem CID 118377996) has the molecular formula C24H23ClF2N6O4S and a molecular weight of 565.00 g/mol. Its IUPAC name is 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
PubChem CID118377996
Molecular FormulaC24H23ClF2N6O4S
Molecular Weight565.00 g/mol
Exact Mass564.12
IUPAC Name4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide
SMILESCC(=NOc1ccnc(Cl)c1)c1cnc(S(C)(=O)=O)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1
InChIInChI=1S/C24H23ClF2N6O4S/c1-14(32-37-16-6-9-28-20(25)12-16)17-13-29-23(38(2,35)36)30-21(17)15-7-10-33(11-8-15)24(34)31-22-18(26)4-3-5-19(22)27/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,31,34)
InChIKeyHQRDCSCZHHTPQY-UHFFFAOYSA-N
XLogP4.42
TPSA126.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.00
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide (CID 118377996) is 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is CC(=NOc1ccnc(Cl)c1)c1cnc(S(C)(=O)=O)nc1C1CCN(C(=O)Nc2c(F)cccc2F)CC1.
What is the InChIKey of 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is HQRDCSCZHHTPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O4S/c1-14(32-37-16-6-9-28-20(25)12-16)17-13-29-23(38(2,35)36)30-21(17)15-7-10-33(11-8-15)24(34)31-22-18(26)4-3-5-19(22)27/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,31,34).
What are the key properties of 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide?
4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 565.00 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[N-[(2-chloro-4-pyridinyl)oxy]-C-methylcarbonimidoyl]-2-methylsulfonylpyrimidin-4-yl]-N-(2,6-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 118377996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).